MMsINC Database Search


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MMsINC code: MMs00902671

Type: Ionized
Formula: C₁₅H₁₃FNO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C15H14FNO5S/c1-2-22-12-6-4-11(5-7-12)17-23(20,21)14-9-10(15(18)19)3-8-13(14)16/h3-9,17H,2H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0259 kcal/mol

Physical Properties
Molecular Weight: 338.335 g/mol	logS: -3.94914	SlogP: 1.3887	Reactive groups: 0

Topological Properties
Globularity: 0.192862	Sterimol/B1: 3.88348	Sterimol/B2: 4.75283	Sterimol/B3: 5.1929
Sterimol/B4: 5.71904	Sterimol/L: 13.2259

Surface and Volume Properties
Accessible surface: 537.248	Positive charged surface: 266.8	Negative charged surface: 270.448	Volume: 284
Hydrophobic surface: 337.741	Hydrophilic surface: 199.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00902670
CHEMDIV-ZINC03019419